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Phys Chem Chem Phys. 2009 Dec 14;11(46):10757-816. doi: 10.1039/b907148b. Epub 2009 Oct 21.

Density functional theory for transition metals and transition metal chemistry.

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  • 1Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, USA. cramer@umn.edu

Abstract

We introduce density functional theory and review recent progress in its application to transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and catalysis, including molecules, clusters, nanoparticles, surfaces, and solids.

PMID:
19924312
DOI:
10.1039/b907148b
[PubMed]
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